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	hartrees
Energy at 0K	-323.706948
Energy at 298.15K	-323.716101
Nuclear repulsion energy	247.467957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3744	3594	44.84
2	A	3625	3480	26.54
3	A	3152	3026	21.21
4	A	3144	3019	20.40
5	A	3064	2942	26.01
6	A	3064	2942	14.34
7	A	3006	2886	42.50
8	A	1876	1801	544.49
9	A	1626	1561	146.19
10	A	1522	1462	1.74
11	A	1498	1439	3.68
12	A	1477	1418	7.45
13	A	1432	1375	10.02
14	A	1399	1344	44.73
15	A	1347	1293	361.23
16	A	1312	1260	1.41
17	A	1177	1130	5.51
18	A	1162	1115	43.91
19	A	1122	1077	84.75
20	A	1091	1048	41.41
21	A	1000	960	16.52
22	A	869	834	13.97
23	A	841	807	0.66
24	A	780	749	30.64
25	A	577	554	17.70
26	A	554	532	4.89
27	A	533	512	64.81
28	A	387	371	14.38
29	A	358	344	136.28
30	A	261	250	0.37
31	A	221	212	3.04
32	A	117	112	0.54
33	A	94	91	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	2.542	-0.246	0.050
H2	2.683	-0.868	-0.834
H3	3.360	0.474	0.103
H4	2.583	-0.886	0.930
C5	1.218	0.471	-0.016
H6	1.062	1.091	0.873
H7	1.179	1.116	-0.903
O8	0.198	-0.521	-0.095
N9	-1.379	1.157	0.074
H10	-0.735	1.840	-0.284
H11	-2.355	1.382	-0.011
C12	-1.110	-0.186	-0.010
O13	-1.952	-1.039	0.029

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0897	1.0910	1.0896	1.5077	2.1574	2.1493	2.3643	4.1644	3.8988	5.1607	3.6528	4.5633
H2	1.0897		1.7715	1.7675	2.1470	3.0619	2.4903	2.6151	4.6282	4.3948	5.5781	3.9407	4.7174
H3	1.0910	1.7715		1.7716	2.1456	2.5002	2.4856	3.3203	4.7875	4.3338	5.7872	4.5194	5.5233
H4	1.0896	1.7675	1.7716		2.1449	2.4944	3.0559	2.6209	4.5387	4.4623	5.5142	3.8738	4.6255
C5	1.5077	2.1470	2.1456	2.1449		1.0943	1.0974	1.4246	2.6868	2.3994	3.6865	2.4182	3.5109
H6	2.1574	3.0619	2.5002	2.4944	1.0943		1.7794	2.0691	2.5693	2.2650	3.5413	2.6693	3.7856
H7	2.1493	2.4903	2.4856	3.0559	1.0974	1.7794		2.0726	2.7384	2.1378	3.6545	2.7810	3.9138
O8	2.3643	2.6151	3.3203	2.6209	1.4246	2.0691	2.0726		2.3091	2.5458	3.1854	1.3531	2.2151
N9	4.1644	4.6282	4.7875	4.5387	2.6868	2.5693	2.7384	2.3091		1.0045	1.0051	1.3720	2.2698
H10	3.8988	4.3948	4.3338	4.4623	2.3994	2.2650	2.1378	2.5458	1.0045		1.7054	2.0784	3.1411
H11	5.1607	5.5781	5.7872	5.5142	3.6865	3.5413	3.6545	3.1854	1.0051	1.7054		2.0020	2.4544
C12	3.6528	3.9407	4.5194	3.8738	2.4182	2.6693	2.7810	1.3531	1.3720	2.0784	2.0020		1.1992
O13	4.5633	4.7174	5.5233	4.6255	3.5109	3.7856	3.9138	2.2151	2.2698	3.1411	2.4544	1.1992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.021	C1	C5	H7	110.194
C1	C5	O8	107.435	H2	C1	H3	108.653
H2	C1	H4	108.398	H2	C1	C5	110.470
H3	C1	H4	108.677	H3	C1	C5	110.279
H4	C1	C5	110.308	C5	O8	C12	121.028
H6	C5	H7	108.566	H6	C5	O8	109.763
H7	C5	O8	109.855	O8	C12	N9	115.842
O8	C12	O13	120.303	N9	C12	O13	123.818
H10	N9	H11	116.118	H10	N9	C12	121.204
H11	N9	C12	113.851

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: B1B95/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.339
2	H	0.140
3	H	0.122
4	H	0.142
5	C	-0.114
6	H	0.138
7	H	0.119
8	O	-0.307
9	N	-0.484
10	H	0.230
11	H	0.243
12	C	0.470
13	O	-0.362

	x	y	z	Total
	2.337	4.349	-0.576	4.971
CHELPG
AIM
ESP

	x	y	z
x	8.794	0.283	-0.080
y	0.283	7.053	-0.063
z	-0.080	-0.063	5.125

<r²>	190.176
(<r²>)^1/2	13.790

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)